1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea

C18H21Cl2N5S — CID 3881259

IUPAC1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=NNC(=S)NC1CCCCC1
InChIInChI=1S/C18H21Cl2N5S/c1-12-16(11-21-23-18(26)22-14-7-3-2-4-8-14)17(20)25(24-12)15-9-5-6-13(19)10-15/h5-6,9-11,14H,2-4,7-8H2,1H3,(H2,22,23,26)
InChIKeyLKTZPMJBCUVUIK-UHFFFAOYSA-N
MW410.37 g/mol
LogP4.62
Rot. Bonds4

About 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea

1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea (PubChem CID 3881259) has the molecular formula C18H21Cl2N5S and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
PubChem CID3881259
Molecular FormulaC18H21Cl2N5S
Molecular Weight410.37 g/mol
Exact Mass409.09
IUPAC Name1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=NNC(=S)NC1CCCCC1
InChIInChI=1S/C18H21Cl2N5S/c1-12-16(11-21-23-18(26)22-14-7-3-2-4-8-14)17(20)25(24-12)15-9-5-6-13(19)10-15/h5-6,9-11,14H,2-4,7-8H2,1H3,(H2,22,23,26)
InChIKeyLKTZPMJBCUVUIK-UHFFFAOYSA-N
XLogP4.62
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 5082275
2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6187957
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-phenylacetamide
CID 6893285
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 3351053
(Z)-1-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 7819051
1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3970905
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935
1-cyclohexyl-3-[[5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 2437296
4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 3952335
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804600
1-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5188351
1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40881483

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea (CID 3881259) is 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
The InChIKey is LKTZPMJBCUVUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5S/c1-12-16(11-21-23-18(26)22-14-7-3-2-4-8-14)17(20)25(24-12)15-9-5-6-13(19)10-15/h5-6,9-11,14H,2-4,7-8H2,1H3,(H2,22,23,26).
What are the key properties of 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea has a molecular weight of 410.37 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 3881259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).